Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types and set/get functions for auxiliary density matrix methods
10 : !> \par History
11 : !> 05.2008 created [Manuel Guidon]
12 : !> 12.2019 Made GAPW compatiblae [Augustin Bussy]
13 : !> \author Manuel Guidon
14 : ! **************************************************************************************************
15 : MODULE admm_types
16 : USE admm_dm_types, ONLY: admm_dm_release,&
17 : admm_dm_type
18 : USE bibliography, ONLY: Guidon2010,&
19 : cite_reference
20 : USE cp_blacs_env, ONLY: cp_blacs_env_type
21 : USE cp_control_types, ONLY: admm_control_type
22 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
23 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
24 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
25 : cp_fm_struct_release,&
26 : cp_fm_struct_type
27 : USE cp_fm_types, ONLY: cp_fm_create,&
28 : cp_fm_release,&
29 : cp_fm_type
30 : USE input_constants, ONLY: do_admm_aux_exch_func_none,&
31 : do_admm_blocked_projection,&
32 : do_admm_blocking_purify_full,&
33 : do_admm_charge_constrained_projection,&
34 : do_admm_exch_scaling_merlot,&
35 : do_admm_exch_scaling_none,&
36 : do_admm_purify_none
37 : USE input_section_types, ONLY: section_vals_release,&
38 : section_vals_type
39 : USE kinds, ONLY: dp
40 : USE kpoint_transitional, ONLY: get_1d_pointer,&
41 : get_2d_pointer,&
42 : kpoint_transitional_release,&
43 : kpoint_transitional_type,&
44 : set_1d_pointer,&
45 : set_2d_pointer
46 : USE message_passing, ONLY: mp_para_env_type
47 : USE qs_kind_types, ONLY: deallocate_qs_kind_set,&
48 : qs_kind_type
49 : USE qs_local_rho_types, ONLY: local_rho_set_release,&
50 : local_rho_type
51 : USE qs_mo_types, ONLY: deallocate_mo_set,&
52 : get_mo_set,&
53 : mo_set_type
54 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
55 : release_neighbor_list_sets
56 : USE qs_oce_types, ONLY: deallocate_oce_set,&
57 : oce_matrix_type
58 : USE qs_rho_types, ONLY: qs_rho_release,&
59 : qs_rho_type
60 : USE task_list_types, ONLY: deallocate_task_list,&
61 : task_list_type
62 : #include "./base/base_uses.f90"
63 :
64 : IMPLICIT NONE
65 : PRIVATE
66 : PUBLIC :: admm_env_create, admm_env_release, admm_type, admm_gapw_r3d_rs_type, set_admm_env, get_admm_env
67 :
68 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_types'
69 :
70 : TYPE eigvals_type
71 : REAL(dp), DIMENSION(:), POINTER :: DATA => NULL()
72 : END TYPE
73 :
74 : TYPE eigvals_p_type
75 : TYPE(eigvals_type), POINTER :: eigvals => NULL()
76 : END TYPE
77 :
78 : ! **************************************************************************************************
79 : !> \brief A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation
80 : !> \param admm_kind_set gets its own qs_kind set to store all relevant basis/grid/etc info
81 : !> \param local_rho_set caontains soft and hard AUX_FIT atomoc densities
82 : !> \param task_list the task list used for all soft density pw operations
83 : !> \param oce stores the precomputed oce integrals
84 : ! **************************************************************************************************
85 : TYPE admm_gapw_r3d_rs_type
86 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set => Null()
87 : TYPE(local_rho_type), POINTER :: local_rho_set => Null()
88 : TYPE(task_list_type), POINTER :: task_list => Null()
89 : TYPE(oce_matrix_type), POINTER :: oce => Null()
90 : END TYPE admm_gapw_r3d_rs_type
91 :
92 : ! **************************************************************************************************
93 : !> \brief stores some data used in wavefunction fitting
94 : !> \param S overlap matrix for auxiliary fit basis set
95 : !> \param P overlap matrix for mixed aux_fit/orb basis set
96 : !> \param A contains inv(S)*P
97 : !> \param B contains transpose(P)*inv(S)*P = transpose(P)*A
98 : !> \param lambda contains transpose(mo_coeff_aux_fit)*B*mo_coeff_aux_fit
99 : !> \param lambda_inv_sqrt contains inv(SQRT(lambda))
100 : !> \param R contains eigenvectors of lambda
101 : !> \param work_aux_aux temporary matrix
102 : !> \param work_orb_nmo temporary matrix
103 : !> \param work_nmo_nmo1 temporary matrix
104 : !> \param work_nmo_nmo2 temporary matrix
105 : !> \param work_aux_nmo temporary matrix
106 : !> \param H contains KS_matrix * mo_coeff for auxiliary basis set
107 : !> \param K contains KS matrix for auxiliary basis set
108 : !> \param M contains matrix holding the 2nd order residues
109 : !> \param nao_orb number of atomic orbitals in orb basis set
110 : !> \param nao_aux_fit number of atomic orbitals in aux basis set
111 : !> \param nmo number of molecular orbitals per spin
112 : !> \param eigvals_lamda eigenvalues of lambda matrix
113 : !> \param gsi contains ratio N_dens_m/N_aux_dens_m
114 : !> \param admm_gapw_env the type containing ADMM GAPW specific data
115 : !> \param do_gapw an internal logical switch for GAPW
116 : !> \par History
117 : !> 05.2008 created [Manuel Guidon]
118 : !> \author Manuel Guidon
119 : ! **************************************************************************************************
120 : TYPE admm_type
121 : TYPE(cp_fm_type), POINTER :: S_inv => Null(), &
122 : S => Null(), &
123 : Q => Null(), &
124 : A => Null(), &
125 : B => Null(), &
126 : work_orb_orb => Null(), &
127 : work_orb_orb2 => Null(), &
128 : work_orb_orb3 => Null(), &
129 : work_aux_orb => Null(), &
130 : work_aux_orb2 => Null(), &
131 : work_aux_orb3 => Null(), &
132 : work_aux_aux => Null(), &
133 : work_aux_aux2 => Null(), &
134 : work_aux_aux3 => Null(), &
135 : work_aux_aux4 => Null(), &
136 : work_aux_aux5 => Null()
137 :
138 : TYPE(cp_fm_type), DIMENSION(:), &
139 : POINTER :: lambda => Null(), &
140 : lambda_inv => Null(), &
141 : lambda_inv_sqrt => Null(), &
142 : R => Null(), &
143 : R_purify => Null(), &
144 : work_orb_nmo => Null(), &
145 : work_nmo_nmo1 => Null(), &
146 : R_schur_R_t => Null(), &
147 : work_nmo_nmo2 => Null(), &
148 : work_aux_nmo => Null(), &
149 : work_aux_nmo2 => Null(), &
150 : H => Null(), &
151 : H_corr => Null(), &
152 : mo_derivs_tmp => Null(), &
153 : K => Null(), &
154 : M => Null(), &
155 : M_purify => Null(), &
156 : P_to_be_purified => Null(), &
157 : lambda_inv2 => Null(), &
158 : C_hat => Null(), &
159 : P_tilde => Null(), &
160 : ks_to_be_merged => Null(), &
161 : scf_work_aux_fit => Null()
162 : TYPE(eigvals_p_type), DIMENSION(:), &
163 : POINTER :: eigvals_lambda => Null(), &
164 : eigvals_P_to_be_purified => Null()
165 : TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
166 : xc_section_aux => Null()
167 : REAL(KIND=dp) :: gsi(3) = 0.0_dp, &
168 : lambda_merlot(2) = 0.0_dp, &
169 : n_large_basis(3) = 0.0_dp
170 : INTEGER :: nao_orb = 0, nao_aux_fit = 0, nmo(2) = 0
171 : INTEGER :: purification_method = do_admm_purify_none
172 : LOGICAL :: charge_constrain = .FALSE., do_admmp = .FALSE., &
173 : do_admmq = .FALSE., do_admms = .FALSE.
174 : INTEGER :: scaling_model = do_admm_exch_scaling_none, &
175 : aux_exch_func = do_admm_aux_exch_func_none
176 : LOGICAL :: aux_exch_func_param = .FALSE.
177 : REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
178 : LOGICAL :: block_dm = .FALSE.
179 : LOGICAL :: block_fit = .FALSE.
180 : INTEGER, DIMENSION(:, :), POINTER :: block_map => Null()
181 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env => NULL()
182 : LOGICAL :: do_gapw = .FALSE.
183 : TYPE(admm_dm_type), POINTER :: admm_dm => Null()
184 :
185 : TYPE(mo_set_type), DIMENSION(:), &
186 : POINTER :: mos_aux_fit => NULL()
187 : TYPE(neighbor_list_set_p_type), &
188 : DIMENSION(:), POINTER :: sab_aux_fit => NULL(), sab_aux_fit_asymm => NULL(), sab_aux_fit_vs_orb => NULL()
189 : TYPE(dbcsr_p_type), DIMENSION(:), &
190 : POINTER :: matrix_ks_aux_fit_im => Null()
191 : TYPE(kpoint_transitional_type) :: matrix_ks_aux_fit, &
192 : matrix_ks_aux_fit_dft, &
193 : matrix_ks_aux_fit_hfx, &
194 : matrix_s_aux_fit, &
195 : matrix_s_aux_fit_vs_orb
196 : TYPE(qs_rho_type), POINTER :: rho_aux_fit => NULL(), rho_aux_fit_buffer => NULL()
197 : TYPE(task_list_type), POINTER :: task_list_aux_fit => NULL()
198 : TYPE(cp_fm_type), DIMENSION(:), &
199 : POINTER :: mo_derivs_aux_fit => NULL()
200 :
201 : END TYPE
202 :
203 : CONTAINS
204 :
205 : ! **************************************************************************************************
206 : !> \brief creates ADMM environment, initializes the basic types
207 : !>
208 : !> \param admm_env The ADMM env
209 : !> \param admm_control ...
210 : !> \param mos the MO's of the orbital basis set
211 : !> \param para_env The parallel env
212 : !> \param natoms ...
213 : !> \param nao_aux_fit ...
214 : !> \param blacs_env_ext ...
215 : !> \par History
216 : !> 05.2008 created [Manuel Guidon]
217 : !> \author Manuel Guidon
218 : ! **************************************************************************************************
219 466 : SUBROUTINE admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
220 :
221 : TYPE(admm_type), POINTER :: admm_env
222 : TYPE(admm_control_type), POINTER :: admm_control
223 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
224 : TYPE(mp_para_env_type), POINTER :: para_env
225 : INTEGER, INTENT(IN) :: natoms, nao_aux_fit
226 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext
227 :
228 : INTEGER :: i, iatom, iblock, ispin, j, jatom, &
229 : nao_orb, nmo, nspins
230 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
231 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_aux_aux, fm_struct_aux_nmo, fm_struct_aux_orb, &
232 : fm_struct_nmo_nmo, fm_struct_orb_nmo, fm_struct_orb_orb
233 : TYPE(cp_fm_type), POINTER :: mo_coeff
234 :
235 466 : CALL cite_reference(Guidon2010)
236 :
237 8854 : ALLOCATE (admm_env)
238 :
239 466 : nspins = SIZE(mos)
240 466 : CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nmo=nmo, nao=nao_orb)
241 466 : blacs_env => mo_coeff%matrix_struct%context
242 466 : IF (PRESENT(blacs_env_ext)) blacs_env => blacs_env_ext
243 :
244 1398 : admm_env%nmo = 0
245 466 : admm_env%nao_aux_fit = nao_aux_fit
246 466 : admm_env%nao_orb = nao_orb
247 : CALL cp_fm_struct_create(fm_struct_aux_aux, &
248 : context=blacs_env, &
249 : nrow_global=nao_aux_fit, &
250 : ncol_global=nao_aux_fit, &
251 466 : para_env=para_env)
252 : CALL cp_fm_struct_create(fm_struct_aux_orb, &
253 : context=blacs_env, &
254 : nrow_global=nao_aux_fit, &
255 : ncol_global=nao_orb, &
256 466 : para_env=para_env)
257 : CALL cp_fm_struct_create(fm_struct_orb_orb, &
258 : context=blacs_env, &
259 : nrow_global=nao_orb, &
260 : ncol_global=nao_orb, &
261 466 : para_env=para_env)
262 :
263 466 : NULLIFY (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
264 466 : admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
265 466 : admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
266 466 : admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
267 466 : admm_env%work_aux_aux4, admm_env%work_aux_aux5)
268 : ALLOCATE (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
269 : admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
270 : admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
271 : admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
272 466 : admm_env%work_aux_aux4, admm_env%work_aux_aux5)
273 466 : CALL cp_fm_create(admm_env%S, fm_struct_aux_aux, name="aux_fit_overlap")
274 466 : CALL cp_fm_create(admm_env%S_inv, fm_struct_aux_aux, name="aux_fit_overlap_inv")
275 466 : CALL cp_fm_create(admm_env%Q, fm_struct_aux_orb, name="mixed_overlap")
276 466 : CALL cp_fm_create(admm_env%A, fm_struct_aux_orb, name="work_A")
277 466 : CALL cp_fm_create(admm_env%B, fm_struct_orb_orb, name="work_B")
278 466 : CALL cp_fm_create(admm_env%work_orb_orb, fm_struct_orb_orb, name="work_orb_orb")
279 466 : CALL cp_fm_create(admm_env%work_orb_orb2, fm_struct_orb_orb, name="work_orb_orb")
280 466 : CALL cp_fm_create(admm_env%work_orb_orb3, fm_struct_orb_orb, name="work_orb_orb3")
281 466 : CALL cp_fm_create(admm_env%work_aux_orb, fm_struct_aux_orb, name="work_aux_orb")
282 466 : CALL cp_fm_create(admm_env%work_aux_orb2, fm_struct_aux_orb, name="work_aux_orb2")
283 466 : CALL cp_fm_create(admm_env%work_aux_orb3, fm_struct_aux_orb, name="work_aux_orb3")
284 466 : CALL cp_fm_create(admm_env%work_aux_aux, fm_struct_aux_aux, name="work_aux_aux")
285 466 : CALL cp_fm_create(admm_env%work_aux_aux2, fm_struct_aux_aux, name="work_aux_aux2")
286 466 : CALL cp_fm_create(admm_env%work_aux_aux3, fm_struct_aux_aux, name="work_aux_aux3")
287 466 : CALL cp_fm_create(admm_env%work_aux_aux4, fm_struct_aux_aux, name="work_aux_aux4")
288 466 : CALL cp_fm_create(admm_env%work_aux_aux5, fm_struct_aux_aux, name="work_aux_aux5")
289 :
290 1984 : ALLOCATE (admm_env%lambda_inv(nspins))
291 1984 : ALLOCATE (admm_env%lambda(nspins))
292 1984 : ALLOCATE (admm_env%lambda_inv_sqrt(nspins))
293 1984 : ALLOCATE (admm_env%R(nspins))
294 1984 : ALLOCATE (admm_env%R_purify(nspins))
295 1984 : ALLOCATE (admm_env%work_orb_nmo(nspins))
296 1984 : ALLOCATE (admm_env%work_nmo_nmo1(nspins))
297 1984 : ALLOCATE (admm_env%R_schur_R_t(nspins))
298 1984 : ALLOCATE (admm_env%work_nmo_nmo2(nspins))
299 1984 : ALLOCATE (admm_env%eigvals_lambda(nspins))
300 1984 : ALLOCATE (admm_env%eigvals_P_to_be_purified(nspins))
301 1984 : ALLOCATE (admm_env%H(nspins))
302 1984 : ALLOCATE (admm_env%K(nspins))
303 1984 : ALLOCATE (admm_env%M(nspins))
304 1984 : ALLOCATE (admm_env%M_purify(nspins))
305 1984 : ALLOCATE (admm_env%P_to_be_purified(nspins))
306 1984 : ALLOCATE (admm_env%work_aux_nmo(nspins))
307 1984 : ALLOCATE (admm_env%work_aux_nmo2(nspins))
308 1984 : ALLOCATE (admm_env%mo_derivs_tmp(nspins))
309 1984 : ALLOCATE (admm_env%H_corr(nspins))
310 1984 : ALLOCATE (admm_env%ks_to_be_merged(nspins))
311 1984 : ALLOCATE (admm_env%lambda_inv2(nspins))
312 1984 : ALLOCATE (admm_env%C_hat(nspins))
313 1984 : ALLOCATE (admm_env%P_tilde(nspins))
314 :
315 1052 : DO ispin = 1, nspins
316 586 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
317 586 : admm_env%nmo(ispin) = nmo
318 : CALL cp_fm_struct_create(fm_struct_aux_nmo, &
319 : context=blacs_env, &
320 : nrow_global=nao_aux_fit, &
321 : ncol_global=nmo, &
322 586 : para_env=para_env)
323 : CALL cp_fm_struct_create(fm_struct_orb_nmo, &
324 : context=blacs_env, &
325 : nrow_global=nao_orb, &
326 : ncol_global=nmo, &
327 586 : para_env=para_env)
328 : CALL cp_fm_struct_create(fm_struct_nmo_nmo, &
329 : context=blacs_env, &
330 : nrow_global=nmo, &
331 : ncol_global=nmo, &
332 586 : para_env=para_env)
333 :
334 586 : CALL cp_fm_create(admm_env%work_orb_nmo(ispin), fm_struct_orb_nmo, name="work_orb_nmo")
335 586 : CALL cp_fm_create(admm_env%work_nmo_nmo1(ispin), fm_struct_nmo_nmo, name="work_nmo_nmo1")
336 586 : CALL cp_fm_create(admm_env%R_schur_R_t(ispin), fm_struct_nmo_nmo, name="R_schur_R_t")
337 586 : CALL cp_fm_create(admm_env%work_nmo_nmo2(ispin), fm_struct_nmo_nmo, name="work_nmo_nmo2")
338 586 : CALL cp_fm_create(admm_env%lambda(ispin), fm_struct_nmo_nmo, name="lambda")
339 586 : CALL cp_fm_create(admm_env%lambda_inv(ispin), fm_struct_nmo_nmo, name="lambda_inv")
340 586 : CALL cp_fm_create(admm_env%lambda_inv_sqrt(ispin), fm_struct_nmo_nmo, name="lambda_inv_sqrt")
341 586 : CALL cp_fm_create(admm_env%R(ispin), fm_struct_nmo_nmo, name="R")
342 586 : CALL cp_fm_create(admm_env%R_purify(ispin), fm_struct_aux_aux, name="R_purify")
343 586 : CALL cp_fm_create(admm_env%K(ispin), fm_struct_aux_aux, name="K")
344 586 : CALL cp_fm_create(admm_env%H(ispin), fm_struct_aux_nmo, name="H")
345 586 : CALL cp_fm_create(admm_env%H_corr(ispin), fm_struct_orb_orb, name="H_corr")
346 586 : CALL cp_fm_create(admm_env%M(ispin), fm_struct_nmo_nmo, name="M")
347 586 : CALL cp_fm_create(admm_env%M_purify(ispin), fm_struct_aux_aux, name="M aux")
348 586 : CALL cp_fm_create(admm_env%P_to_be_purified(ispin), fm_struct_aux_aux, name="P_to_be_purified")
349 586 : CALL cp_fm_create(admm_env%work_aux_nmo(ispin), fm_struct_aux_nmo, name="work_aux_nmo")
350 586 : CALL cp_fm_create(admm_env%work_aux_nmo2(ispin), fm_struct_aux_nmo, name="work_aux_nmo2")
351 586 : CALL cp_fm_create(admm_env%mo_derivs_tmp(ispin), fm_struct_orb_nmo, name="mo_derivs_tmp")
352 586 : CALL cp_fm_create(admm_env%lambda_inv2(ispin), fm_struct_nmo_nmo, name="lambda_inv2")
353 586 : CALL cp_fm_create(admm_env%C_hat(ispin), fm_struct_aux_nmo, name="C_hat")
354 586 : CALL cp_fm_create(admm_env%P_tilde(ispin), fm_struct_aux_aux, name="P_tilde")
355 586 : CALL cp_fm_create(admm_env%ks_to_be_merged(ispin), fm_struct_orb_orb, name="KS_to_be_merged")
356 :
357 586 : ALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals)
358 586 : ALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals)
359 1748 : ALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals%data(nmo))
360 1758 : ALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(nao_aux_fit))
361 3190 : admm_env%eigvals_lambda(ispin)%eigvals%data = 0.0_dp
362 9006 : admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data = 0.0_dp
363 586 : CALL cp_fm_struct_release(fm_struct_aux_nmo)
364 586 : CALL cp_fm_struct_release(fm_struct_orb_nmo)
365 1638 : CALL cp_fm_struct_release(fm_struct_nmo_nmo)
366 : END DO
367 :
368 466 : CALL cp_fm_struct_release(fm_struct_aux_aux)
369 466 : CALL cp_fm_struct_release(fm_struct_aux_orb)
370 466 : CALL cp_fm_struct_release(fm_struct_orb_orb)
371 :
372 : ! Copy settings from admm_control
373 466 : CPASSERT(ASSOCIATED(admm_control))
374 466 : admm_env%purification_method = admm_control%purification_method
375 466 : admm_env%scaling_model = admm_control%scaling_model
376 466 : admm_env%aux_exch_func = admm_control%aux_exch_func
377 466 : admm_env%charge_constrain = (admm_control%method == do_admm_charge_constrained_projection)
378 : admm_env%block_dm = ((admm_control%method == do_admm_blocking_purify_full) .OR. &
379 466 : (admm_control%method == do_admm_blocked_projection))
380 466 : admm_env%block_fit = admm_control%method == do_admm_blocked_projection
381 466 : admm_env%aux_exch_func_param = admm_control%aux_exch_func_param
382 3728 : admm_env%aux_x_param(:) = admm_control%aux_x_param(:)
383 :
384 : !ADMMP, ADMMQ, ADMMS
385 466 : IF ((.NOT. admm_env%charge_constrain) .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) &
386 18 : admm_env%do_admmp = .TRUE.
387 466 : IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_none)) &
388 14 : admm_env%do_admmq = .TRUE.
389 466 : IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) &
390 16 : admm_env%do_admms = .TRUE.
391 :
392 466 : IF ((admm_control%method == do_admm_blocking_purify_full) .OR. &
393 : (admm_control%method == do_admm_blocked_projection)) THEN
394 : ! Create block map
395 72 : ALLOCATE (admm_env%block_map(natoms, natoms))
396 414 : admm_env%block_map(:, :) = 0
397 54 : DO iblock = 1, SIZE(admm_control%blocks)
398 122 : DO i = 1, SIZE(admm_control%blocks(iblock)%list)
399 68 : iatom = admm_control%blocks(iblock)%list(i)
400 268 : DO j = 1, SIZE(admm_control%blocks(iblock)%list)
401 164 : jatom = admm_control%blocks(iblock)%list(j)
402 232 : admm_env%block_map(iatom, jatom) = 1
403 : END DO
404 : END DO
405 : END DO
406 : END IF
407 :
408 466 : NULLIFY (admm_env%admm_gapw_env)
409 466 : admm_env%do_gapw = .FALSE.
410 :
411 466 : NULLIFY (admm_env%mos_aux_fit, admm_env%sab_aux_fit, admm_env%sab_aux_fit_asymm, admm_env%sab_aux_fit_vs_orb)
412 466 : NULLIFY (admm_env%matrix_ks_aux_fit_im)
413 466 : NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer, admm_env%task_list_aux_fit, admm_env%mo_derivs_aux_fit)
414 :
415 466 : END SUBROUTINE admm_env_create
416 :
417 : ! **************************************************************************************************
418 : !> \brief releases the ADMM environment, cleans up all types
419 : !>
420 : !> \param admm_env The ADMM env
421 : !> \par History
422 : !> 05.2008 created [Manuel Guidon]
423 : !> \author Manuel Guidon
424 : ! **************************************************************************************************
425 466 : SUBROUTINE admm_env_release(admm_env)
426 :
427 : TYPE(admm_type), POINTER :: admm_env
428 :
429 : INTEGER :: ispin
430 :
431 466 : CPASSERT(ASSOCIATED(admm_env))
432 :
433 466 : CALL cp_fm_release(admm_env%S)
434 466 : CALL cp_fm_release(admm_env%S_inv)
435 466 : CALL cp_fm_release(admm_env%Q)
436 466 : CALL cp_fm_release(admm_env%A)
437 466 : CALL cp_fm_release(admm_env%B)
438 466 : CALL cp_fm_release(admm_env%work_orb_orb)
439 466 : CALL cp_fm_release(admm_env%work_orb_orb2)
440 466 : CALL cp_fm_release(admm_env%work_orb_orb3)
441 466 : CALL cp_fm_release(admm_env%work_aux_aux)
442 466 : CALL cp_fm_release(admm_env%work_aux_aux2)
443 466 : CALL cp_fm_release(admm_env%work_aux_aux3)
444 466 : CALL cp_fm_release(admm_env%work_aux_aux4)
445 466 : CALL cp_fm_release(admm_env%work_aux_aux5)
446 466 : CALL cp_fm_release(admm_env%work_aux_orb)
447 466 : CALL cp_fm_release(admm_env%work_aux_orb2)
448 466 : CALL cp_fm_release(admm_env%work_aux_orb3)
449 0 : DEALLOCATE (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
450 0 : admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
451 0 : admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
452 0 : admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
453 466 : admm_env%work_aux_aux4, admm_env%work_aux_aux5)
454 466 : CALL cp_fm_release(admm_env%lambda)
455 466 : CALL cp_fm_release(admm_env%lambda_inv)
456 466 : CALL cp_fm_release(admm_env%lambda_inv_sqrt)
457 466 : CALL cp_fm_release(admm_env%lambda_inv2)
458 466 : CALL cp_fm_release(admm_env%C_hat)
459 466 : CALL cp_fm_release(admm_env%P_tilde)
460 466 : CALL cp_fm_release(admm_env%R)
461 466 : CALL cp_fm_release(admm_env%R_purify)
462 466 : CALL cp_fm_release(admm_env%H)
463 466 : CALL cp_fm_release(admm_env%H_corr)
464 466 : CALL cp_fm_release(admm_env%K)
465 466 : CALL cp_fm_release(admm_env%M)
466 466 : CALL cp_fm_release(admm_env%M_purify)
467 466 : CALL cp_fm_release(admm_env%P_to_be_purified)
468 466 : CALL cp_fm_release(admm_env%work_orb_nmo)
469 466 : CALL cp_fm_release(admm_env%work_nmo_nmo1)
470 466 : CALL cp_fm_release(admm_env%R_schur_R_t)
471 466 : CALL cp_fm_release(admm_env%work_nmo_nmo2)
472 466 : CALL cp_fm_release(admm_env%work_aux_nmo)
473 466 : CALL cp_fm_release(admm_env%work_aux_nmo2)
474 466 : CALL cp_fm_release(admm_env%mo_derivs_tmp)
475 466 : CALL cp_fm_release(admm_env%ks_to_be_merged)
476 466 : CALL cp_fm_release(admm_env%lambda_inv2)
477 1052 : DO ispin = 1, SIZE(admm_env%eigvals_lambda)
478 586 : DEALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals%data)
479 586 : DEALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data)
480 586 : DEALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals)
481 1052 : DEALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals)
482 : END DO
483 466 : DEALLOCATE (admm_env%eigvals_lambda)
484 466 : DEALLOCATE (admm_env%eigvals_P_to_be_purified)
485 :
486 466 : IF (ASSOCIATED(admm_env%block_map)) &
487 18 : DEALLOCATE (admm_env%block_map)
488 :
489 466 : IF (ASSOCIATED(admm_env%xc_section_primary)) &
490 462 : CALL section_vals_release(admm_env%xc_section_primary)
491 466 : IF (ASSOCIATED(admm_env%xc_section_aux)) &
492 462 : CALL section_vals_release(admm_env%xc_section_aux)
493 :
494 466 : IF (ASSOCIATED(admm_env%admm_gapw_env)) CALL admm_gapw_env_release(admm_env%admm_gapw_env)
495 466 : IF (ASSOCIATED(admm_env%admm_dm)) CALL admm_dm_release(admm_env%admm_dm)
496 :
497 466 : IF (ASSOCIATED(admm_env%mos_aux_fit)) THEN
498 1008 : DO ispin = 1, SIZE(admm_env%mos_aux_fit)
499 1008 : CALL deallocate_mo_set(admm_env%mos_aux_fit(ispin))
500 : END DO
501 446 : DEALLOCATE (admm_env%mos_aux_fit)
502 : END IF
503 466 : CALL cp_fm_release(admm_env%mo_derivs_aux_fit)
504 :
505 466 : IF (ASSOCIATED(admm_env%scf_work_aux_fit)) THEN
506 28 : CALL cp_fm_release(admm_env%scf_work_aux_fit)
507 : END IF
508 :
509 466 : IF (ASSOCIATED(admm_env%sab_aux_fit)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit)
510 466 : IF (ASSOCIATED(admm_env%sab_aux_fit_vs_orb)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit_vs_orb)
511 466 : IF (ASSOCIATED(admm_env%sab_aux_fit_asymm)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit_asymm)
512 :
513 466 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
514 466 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
515 466 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
516 466 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
517 466 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
518 :
519 466 : IF (ASSOCIATED(admm_env%matrix_ks_aux_fit_im)) CALL dbcsr_deallocate_matrix_set(admm_env%matrix_ks_aux_fit_im)
520 :
521 466 : IF (ASSOCIATED(admm_env%rho_aux_fit)) THEN
522 442 : CALL qs_rho_release(admm_env%rho_aux_fit)
523 442 : DEALLOCATE (admm_env%rho_aux_fit)
524 : END IF
525 466 : IF (ASSOCIATED(admm_env%rho_aux_fit_buffer)) THEN
526 442 : CALL qs_rho_release(admm_env%rho_aux_fit_buffer)
527 442 : DEALLOCATE (admm_env%rho_aux_fit_buffer)
528 : END IF
529 :
530 466 : IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
531 :
532 466 : DEALLOCATE (admm_env)
533 :
534 466 : END SUBROUTINE admm_env_release
535 :
536 : ! **************************************************************************************************
537 : !> \brief Release the ADMM GAPW stuff
538 : !> \param admm_gapw_env ...
539 : ! **************************************************************************************************
540 84 : SUBROUTINE admm_gapw_env_release(admm_gapw_env)
541 :
542 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
543 :
544 84 : IF (ASSOCIATED(admm_gapw_env%admm_kind_set)) THEN
545 84 : CALL deallocate_qs_kind_set(admm_gapw_env%admm_kind_set)
546 : END IF
547 :
548 84 : IF (ASSOCIATED(admm_gapw_env%local_rho_set)) THEN
549 84 : CALL local_rho_set_release(admm_gapw_env%local_rho_set)
550 : END IF
551 :
552 84 : IF (ASSOCIATED(admm_gapw_env%task_list)) THEN
553 84 : CALL deallocate_task_list(admm_gapw_env%task_list)
554 : END IF
555 :
556 84 : IF (ASSOCIATED(admm_gapw_env%oce)) THEN
557 84 : CALL deallocate_oce_set(admm_gapw_env%oce)
558 : END IF
559 :
560 84 : DEALLOCATE (admm_gapw_env)
561 :
562 84 : END SUBROUTINE admm_gapw_env_release
563 :
564 : ! **************************************************************************************************
565 : !> \brief Get routine for the ADMM env
566 : !> \param admm_env ...
567 : !> \param mo_derivs_aux_fit ...
568 : !> \param mos_aux_fit ...
569 : !> \param sab_aux_fit ...
570 : !> \param sab_aux_fit_asymm ...
571 : !> \param sab_aux_fit_vs_orb ...
572 : !> \param matrix_s_aux_fit ...
573 : !> \param matrix_s_aux_fit_kp ...
574 : !> \param matrix_s_aux_fit_vs_orb ...
575 : !> \param matrix_s_aux_fit_vs_orb_kp ...
576 : !> \param task_list_aux_fit ...
577 : !> \param matrix_ks_aux_fit ...
578 : !> \param matrix_ks_aux_fit_kp ...
579 : !> \param matrix_ks_aux_fit_im ...
580 : !> \param matrix_ks_aux_fit_dft ...
581 : !> \param matrix_ks_aux_fit_hfx ...
582 : !> \param matrix_ks_aux_fit_dft_kp ...
583 : !> \param matrix_ks_aux_fit_hfx_kp ...
584 : !> \param rho_aux_fit ...
585 : !> \param rho_aux_fit_buffer ...
586 : !> \param admm_dm ...
587 : ! **************************************************************************************************
588 102066 : SUBROUTINE get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, &
589 : sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, &
590 : task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, &
591 : matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, &
592 : rho_aux_fit_buffer, admm_dm)
593 :
594 : TYPE(admm_type), INTENT(IN), POINTER :: admm_env
595 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_derivs_aux_fit
596 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux_fit
597 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
598 : OPTIONAL, POINTER :: sab_aux_fit, sab_aux_fit_asymm, &
599 : sab_aux_fit_vs_orb
600 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
601 : POINTER :: matrix_s_aux_fit
602 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
603 : POINTER :: matrix_s_aux_fit_kp
604 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
605 : POINTER :: matrix_s_aux_fit_vs_orb
606 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
607 : POINTER :: matrix_s_aux_fit_vs_orb_kp
608 : TYPE(task_list_type), OPTIONAL, POINTER :: task_list_aux_fit
609 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
610 : POINTER :: matrix_ks_aux_fit
611 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
612 : POINTER :: matrix_ks_aux_fit_kp
613 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
614 : POINTER :: matrix_ks_aux_fit_im, &
615 : matrix_ks_aux_fit_dft, &
616 : matrix_ks_aux_fit_hfx
617 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
618 : POINTER :: matrix_ks_aux_fit_dft_kp, &
619 : matrix_ks_aux_fit_hfx_kp
620 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_aux_fit, rho_aux_fit_buffer
621 : TYPE(admm_dm_type), OPTIONAL, POINTER :: admm_dm
622 :
623 102066 : CPASSERT(ASSOCIATED(admm_env))
624 :
625 102066 : IF (PRESENT(mo_derivs_aux_fit)) mo_derivs_aux_fit => admm_env%mo_derivs_aux_fit
626 102066 : IF (PRESENT(mos_aux_fit)) mos_aux_fit => admm_env%mos_aux_fit
627 102066 : IF (PRESENT(sab_aux_fit)) sab_aux_fit => admm_env%sab_aux_fit
628 102066 : IF (PRESENT(sab_aux_fit_asymm)) sab_aux_fit_asymm => admm_env%sab_aux_fit_asymm
629 102066 : IF (PRESENT(sab_aux_fit_vs_orb)) sab_aux_fit_vs_orb => admm_env%sab_aux_fit_vs_orb
630 102066 : IF (PRESENT(task_list_aux_fit)) task_list_aux_fit => admm_env%task_list_aux_fit
631 102066 : IF (PRESENT(matrix_ks_aux_fit_im)) matrix_ks_aux_fit_im => admm_env%matrix_ks_aux_fit_im
632 102066 : IF (PRESENT(rho_aux_fit)) rho_aux_fit => admm_env%rho_aux_fit
633 102066 : IF (PRESENT(rho_aux_fit_buffer)) rho_aux_fit_buffer => admm_env%rho_aux_fit_buffer
634 102066 : IF (PRESENT(admm_dm)) admm_dm => admm_env%admm_dm
635 :
636 102066 : IF (PRESENT(matrix_ks_aux_fit)) matrix_ks_aux_fit => get_1d_pointer(admm_env%matrix_ks_aux_fit)
637 102066 : IF (PRESENT(matrix_ks_aux_fit_kp)) matrix_ks_aux_fit_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit)
638 102066 : IF (PRESENT(matrix_ks_aux_fit_dft)) matrix_ks_aux_fit_dft => get_1d_pointer(admm_env%matrix_ks_aux_fit_dft)
639 102066 : IF (PRESENT(matrix_ks_aux_fit_dft_kp)) matrix_ks_aux_fit_dft_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit_dft)
640 102066 : IF (PRESENT(matrix_ks_aux_fit_hfx)) matrix_ks_aux_fit_hfx => get_1d_pointer(admm_env%matrix_ks_aux_fit_hfx)
641 102066 : IF (PRESENT(matrix_ks_aux_fit_hfx_kp)) matrix_ks_aux_fit_hfx_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit_hfx)
642 102066 : IF (PRESENT(matrix_s_aux_fit)) matrix_s_aux_fit => get_1d_pointer(admm_env%matrix_s_aux_fit)
643 102066 : IF (PRESENT(matrix_s_aux_fit_kp)) matrix_s_aux_fit_kp => get_2d_pointer(admm_env%matrix_s_aux_fit)
644 102066 : IF (PRESENT(matrix_s_aux_fit_vs_orb)) matrix_s_aux_fit_vs_orb => get_1d_pointer(admm_env%matrix_s_aux_fit_vs_orb)
645 102066 : IF (PRESENT(matrix_s_aux_fit_vs_orb_kp)) matrix_s_aux_fit_vs_orb_kp => get_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb)
646 102066 : END SUBROUTINE get_admm_env
647 :
648 : ! **************************************************************************************************
649 : !> \brief Set routine for the ADMM env
650 : !> \param admm_env ...
651 : !> \param mo_derivs_aux_fit ...
652 : !> \param mos_aux_fit ...
653 : !> \param sab_aux_fit ...
654 : !> \param sab_aux_fit_asymm ...
655 : !> \param sab_aux_fit_vs_orb ...
656 : !> \param matrix_s_aux_fit ...
657 : !> \param matrix_s_aux_fit_kp ...
658 : !> \param matrix_s_aux_fit_vs_orb ...
659 : !> \param matrix_s_aux_fit_vs_orb_kp ...
660 : !> \param task_list_aux_fit ...
661 : !> \param matrix_ks_aux_fit ...
662 : !> \param matrix_ks_aux_fit_kp ...
663 : !> \param matrix_ks_aux_fit_im ...
664 : !> \param matrix_ks_aux_fit_dft ...
665 : !> \param matrix_ks_aux_fit_hfx ...
666 : !> \param matrix_ks_aux_fit_dft_kp ...
667 : !> \param matrix_ks_aux_fit_hfx_kp ...
668 : !> \param rho_aux_fit ...
669 : !> \param rho_aux_fit_buffer ...
670 : !> \param admm_dm ...
671 : ! **************************************************************************************************
672 810 : SUBROUTINE set_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, &
673 : sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, &
674 : task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, &
675 : matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, &
676 : rho_aux_fit_buffer, admm_dm)
677 :
678 : TYPE(admm_type), INTENT(INOUT), POINTER :: admm_env
679 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_derivs_aux_fit
680 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux_fit
681 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
682 : OPTIONAL, POINTER :: sab_aux_fit, sab_aux_fit_asymm, &
683 : sab_aux_fit_vs_orb
684 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
685 : POINTER :: matrix_s_aux_fit
686 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
687 : POINTER :: matrix_s_aux_fit_kp
688 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
689 : POINTER :: matrix_s_aux_fit_vs_orb
690 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
691 : POINTER :: matrix_s_aux_fit_vs_orb_kp
692 : TYPE(task_list_type), OPTIONAL, POINTER :: task_list_aux_fit
693 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
694 : POINTER :: matrix_ks_aux_fit
695 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
696 : POINTER :: matrix_ks_aux_fit_kp
697 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
698 : POINTER :: matrix_ks_aux_fit_im, &
699 : matrix_ks_aux_fit_dft, &
700 : matrix_ks_aux_fit_hfx
701 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
702 : POINTER :: matrix_ks_aux_fit_dft_kp, &
703 : matrix_ks_aux_fit_hfx_kp
704 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_aux_fit, rho_aux_fit_buffer
705 : TYPE(admm_dm_type), OPTIONAL, POINTER :: admm_dm
706 :
707 810 : CPASSERT(ASSOCIATED(admm_env))
708 :
709 810 : IF (PRESENT(mo_derivs_aux_fit)) admm_env%mo_derivs_aux_fit => mo_derivs_aux_fit
710 810 : IF (PRESENT(mos_aux_fit)) admm_env%mos_aux_fit => mos_aux_fit
711 810 : IF (PRESENT(sab_aux_fit)) admm_env%sab_aux_fit => sab_aux_fit
712 810 : IF (PRESENT(sab_aux_fit_asymm)) admm_env%sab_aux_fit_asymm => sab_aux_fit_asymm
713 810 : IF (PRESENT(sab_aux_fit_vs_orb)) admm_env%sab_aux_fit_vs_orb => sab_aux_fit_vs_orb
714 810 : IF (PRESENT(task_list_aux_fit)) admm_env%task_list_aux_fit => task_list_aux_fit
715 810 : IF (PRESENT(matrix_ks_aux_fit_im)) admm_env%matrix_ks_aux_fit_im => matrix_ks_aux_fit_im
716 810 : IF (PRESENT(rho_aux_fit)) admm_env%rho_aux_fit => rho_aux_fit
717 810 : IF (PRESENT(rho_aux_fit_buffer)) admm_env%rho_aux_fit_buffer => rho_aux_fit_buffer
718 810 : IF (PRESENT(admm_dm)) admm_env%admm_dm => admm_dm
719 :
720 810 : IF (PRESENT(matrix_ks_aux_fit)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit, matrix_ks_aux_fit)
721 810 : IF (PRESENT(matrix_ks_aux_fit_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit, matrix_ks_aux_fit_kp)
722 810 : IF (PRESENT(matrix_ks_aux_fit_dft)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit_dft, matrix_ks_aux_fit_dft)
723 810 : IF (PRESENT(matrix_ks_aux_fit_dft_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit_dft, matrix_ks_aux_fit_dft_kp)
724 810 : IF (PRESENT(matrix_ks_aux_fit_hfx)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit_hfx, matrix_ks_aux_fit)
725 810 : IF (PRESENT(matrix_ks_aux_fit_hfx_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_hfx_kp)
726 810 : IF (PRESENT(matrix_s_aux_fit)) CALL set_1d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit)
727 810 : IF (PRESENT(matrix_s_aux_fit_kp)) CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
728 810 : IF (PRESENT(matrix_s_aux_fit_vs_orb)) CALL set_1d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb)
729 810 : IF (PRESENT(matrix_s_aux_fit_vs_orb_kp)) CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
730 :
731 810 : END SUBROUTINE set_admm_env
732 :
733 0 : END MODULE admm_types
734 :
|
